/GSH GSH-H_tt_029_OptFreq

Title:	/GSH GSH-H_tt_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302449
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_029_OptFreq
N	-0.006469	3.293635	-1.513682
H	-0.029555	3.746570	-0.610254
C	0.377624	4.069905	-2.666410
H	-0.074116	3.637376	-3.562053
C	1.874209	4.129543	-2.917822
O	2.694329	3.369756	-2.467166
C	-0.068322	1.955996	-1.542607
C	-0.722689	1.254714	-0.334120
O	0.258252	1.285333	-2.520342
N	0.007182	0.033236	-0.031872
H	-1.681642	0.926086	-0.746544
C	-1.080074	2.100822	0.888377
H	-0.483777	-0.837867	-0.130719
H	-1.815911	2.845795	0.583491
H	-1.555010	1.441325	1.613636
O	2.165441	5.130447	-3.748901
H	3.117146	5.127987	-3.919364
H	-0.004169	5.084710	-2.563806
S	0.334246	2.938242	1.671304
H	-0.421111	3.655665	2.512550
C	1.356308	0.008055	-0.034592
O	2.014411	1.042589	-0.001123
C	2.007103	-1.344141	-0.220952
H	2.940380	-1.356531	0.343171
H	1.368723	-2.140112	0.166164
C	2.270177	-1.610349	-1.715053
H	1.348045	-1.485197	-2.290670
H	2.580309	-2.648220	-1.829545
C	3.372625	-0.752703	-2.343137
H	4.273433	-0.801928	-1.725198
N	2.999856	0.681131	-2.466156
H	3.032790	1.154678	-1.552987
H	3.598334	1.156528	-3.140674
C	3.766810	-1.211991	-3.745004
O	3.858330	-0.454317	-4.672988
O	4.022767	-2.516191	-3.789381
H	4.302645	-2.746915	-4.686818
H	2.020200	0.818851	-2.771839

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.441841
N1	C7	1.339381
N1	H2	1.010873
C3	C5	1.518727
C3	H4	1.092395
C3	H18	1.089093
C5	O16	1.333161
C5	O6	1.205390
C7	C8	1.542865
C7	O9	1.229799
C8	C12	1.529092
C8	N10	1.454673
C8	H11	1.094386
N10	C21	1.349364
N10	H13	1.004804
C12	S19	1.820590
C12	H14	1.090594
C12	H15	1.089266
O16	H17	0.966854
S19	H20	1.339013
C21	C23	1.512183
C21	O22	1.226573
C23	C26	1.540264
C23	H25	1.091310
C23	H24	1.090594
C26	C29	1.531482
C26	H27	1.094224
C26	H28	1.089250
C29	C34	1.526944
C29	N31	1.486597
C29	H30	1.093493
N31	H38	1.035439
N31	H32	1.029179
N31	H33	1.019388
C34	O36	1.329820
C34	O35	1.201499
O36	H37	0.967966

Total SCF energy

	Value	Units
Total Energy	-1406.25818979	Eh
Nuclear Repulsion	1914.98371485	Eh
Electronic Energy	-3321.24190464	Eh
One Electron Energy	-5714.50089585	Eh
Two Electron Energy	2393.25899120	Eh
Potential Energy	-2806.95868838	Eh
Kinetic Energy	1400.70049859	Eh
Virial Ratio	2.00396779
Dispersion correction	-0.082746706	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.70456	4.38380	-0.32076
y	-5.30035	4.11774	-1.18261
z	3.16693	-3.36185	-0.19492
μ [Debye]			3.15372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25818979	Eh
Final Single Point Energy	-1406.34674168
Nuclear Repulsion	1914.98371485	Eh
Zero point vibrational energy	0.31171608	Eh
Dispersion correction	-0.082746706	Eh


Total enthalpy	-1406.01082038	Eh
Final Gibbs free energy	-1406.07572314	Eh

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